Hello Sam,
Yes you can. I have used Psi4 to compute resp charges and some Python3
knowledge. You can find the details in the following publication:
A. Alenaizan, L. A. Burns, C. D. Sherrill, Python implementation of the
restrained electrostatic potential charge model. *Int. J. Quantum Chem.*.
(2019)
The corresponding code can be found here: https://github.com/cdsgroup/resp
Best regards,
Karl
On Tue, Nov 9, 2021 at 5:43 PM Sam Walsworth (Researcher) <
Sam.Walsworth.hud.ac.uk> wrote:
> Hello all
>
> I'm trying to convert an organosilver complex pdb to mol2 in antechamber
> (prior to using leap). I'm trying to use the resp charge method (-c resp)
> and I have my own resp charges derived for my optimised geometries using
> NWChem. Antechamber however insists:
>
> Invalid input selections: The RESP charge method requires
> a Gaussian output file, i.e. -fi gout -gv 0
> or a Gaussian ESP file, i.e. -fi gesp -gv 1
> or a GAMESS dat file, i.e. -fi gamess.
>
> Is it possible to use RESP charges in antechamber that were derived using
> different QM packages? Is it simply a case of converting my resp files into
> a file format that antechamber is comfortable with?
>
> Also worth noting that I have tried to use -cf to tell antechamber the
> name of my resp charge file but this doesn't work either.
>
> Thank you in advance
> Sam
> University of Huddersfield inspiring global professionals.
> [
> https://marketing.hud.ac.uk/_HOSTED/EmailSig2014/EmailSigFooterSeptember2021.jpg
> ]
>
> This transmission is confidential and may be legally privileged. If you
> receive it in error, please notify us immediately by e-mail and remove it
> from your system. If the content of this e-mail does not relate to the
> business of the University of Huddersfield, then we do not endorse it and
> will accept no liability.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 10 2021 - 00:00:02 PST
